Structure of PDB 6c8c Chain B Binding Site BS01

Receptor Information
>6c8c Chain B (length=114) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKSFFDKKRSERISNGGFRPAAPNLAGAVEFSDVKTLLKEWITTISDPME
EDILQVVRYCTDLIEEKDLEKLDLVIKYMKRLMQQSVWNMAFDFILDNVQ
VVLQQTYGSTLKVT
Ligand information
Ligand IDEQ7
InChIInChI=1S/C20H16Cl3N3O4/c1-9(2)7-15(27)17-19(28)16-14(26(29)30)6-4-11(22)18(16)25-20(17)24-13-5-3-10(21)8-12(13)23/h3-6,8-9H,7H2,1-2H3,(H2,24,25,28)
InChIKeyLRTXIQCBQIKIOH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CC(=O)C1=C(Nc2c(ccc(c2C1=O)N(=O)=O)Cl)Nc3ccc(cc3Cl)Cl
CACTVS 3.385CC(C)CC(=O)C1=C(Nc2ccc(Cl)cc2Cl)Nc3c(Cl)ccc(c3C1=O)[N](=O)=O
ACDLabs 12.01C(=O)(CC(C)C)C=2C(c1c(ccc(c1NC=2Nc3ccc(cc3Cl)Cl)Cl)N(=O)=O)=O
FormulaC20 H16 Cl3 N3 O4
Name8-chloro-2-[(2,4-dichlorophenyl)amino]-3-(3-methylbutanoyl)-5-nitroquinolin-4(1H)-one
ChEMBLCHEMBL2012449
DrugBank
ZINCZINC000084603744
PDB chain6c8c Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6c8c A Small Molecule Targeting Mutagenic Translesion Synthesis Improves Chemotherapy.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		K69 L71 L108 Y112 S114
Binding residue
(residue number reindexed from 1)		K67 L69 L103 Y107 S109
Annotation score1
Binding affinityMOAD: ic50=0.78uM
PDBbind-CN: -logKd/Ki=6.38,Kd=0.42uM
Enzymatic activity
Enzyme Commision number 2.7.7.-
2.7.7.7: DNA-directed DNA polymerase.
External links
PDB RCSB:6c8c, PDBe:6c8c, PDBj:6c8c
PDBsum6c8c
PubMed31178121
UniProtQ920Q2|REV1_MOUSE DNA repair protein REV1 (Gene Name=Rev1);
Q9QUG2

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